Computational Quantum Mechanics of Molecular and Extended Systems

Readings

Assigned readings of journal articles are included in the table below as well as readings from the required text:

Szabo, Attila, and Neil S. Ostlund. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. New York: McGraw-Hill, Inc., 1989. ISBN: 9780070627390.

A bibliography of recommended reference texts are listed below the table.

lec #	TOPICS	readings
1	Introduction, Textbook and Notes, Many Body Schrödinger Equation, Density Functional Theory, Examples and Inspiration
2	Electronic Spin, Spin Orbitals, Molecular Orbital Theory, Valence Bond Theory	Review quantum mechanics, Solution of hydrogen atom.
3	Hartree-Fock Theory, Matrix Manipulations
4	Mathematical Underpinnings, Dirac Notation, G03 Calculations	Read SO, pp. 1-30.
5	Electronic Classroom Tutorial
6	Solution of Hartree-Fock Equations, Variational Principle, Mean Field Theory
7	Solution of H-F Equations (cont.), Meaning of Eigenvalues, Basis Sets Introduction	SO, pp. 108-122, 131-149.
8	Gaussian Basis Sets
9	Correlation, CI, MP Perturbation Theories	SO, pp. 60-64, 320-326, 350-353; study graphs 375-376; skim SO chapter 4.
10	Density Functional Theory (DFT) - Introduction	Read handout on DFT. DFT paper 1: Hohenberg, P., and W. Kohn. “Inhomogeneous Electron Gas.” Physical Review 136, no. 3B (9 November, 1964): B864-B871. DFT paper 2: Kohn, W., and L. J. Sham. “Self-Consistent Equations Including Exchange and Correlation Effects.” Physical Review 140, no. 4A – 15 (November 1965): A1133-A1138.
11	DFT: Solution of Kohn-Sham Equations and Exchange-Correlation Functionals
12	Coupled-Cluster Theories, QCISD, G1, G2	Skim SO, chapter 5.
13	G1, G2 (cont.), Comparison, NCSA Teams, Projects	Read handouts G2 Assessment: Curtiss, Larry A., Krishnan Raghavachari, Paul C. Redfern, and John A. Pople. “Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation.” The Journal of Chemical Physics 106, no. 3 (15 January 1997): 1063-1079. G3 Theory: Curtiss, Larry A., Krishnan Raghavachari, Paul C. Redfern, Vitaly Rassolov, and John A. Pople. “Gaussian-3 (G3) Theory for Molecules Containing First and Second-row Atoms.” The Journal of Chemical Physics 109, no. 18 (8 November 1998): 7764-7776.
14	The Plane-wave Pseudopotential Method (PWPP)
15	PWPP (cont.), Introduction to Classical Molecular Dynamics (MD)
16	Car-Parrinello Molecular Dynamics - Method	Original Car-Parrinello Paper: Car, R., and M. Parrinello. “Unified Approach for Molecular Dynamics and Density-Functional Theory.” Physical Review Letter 55, no. 22–25 (November 1985): 2471-2474.
17	Running the Car-Parrinello Code	Review molecular dynamics from lecture 15 and 16.
18	Car-Parrinello Molecular Dynamics - Applications
19	Embedding, Reaction Field Methods, Solvation, Combined QM/MM
20	Exploring Complex Free Energy Landscapes - Reactivity
21	Computing Reaction Rate Constants
22	Student Final Project Presentations I
23	Student Final Project Presentations II
24	Design of Selective, Sulfur Resistant, Oxidation Automotive Catalysts (Presented by Course Teaching Assistant)

Recommended Readings

Jensen, Frank. Introduction to Computational Chemistry. New York: John Wiley and Sons, 1998. ISBN: 9780471980858.

Hehre, Warren J., Leo Radom, Paul v.R. Schleyer, and J. A. Pople. Ab initio Molecular Orbital Theory. New York: John Wiley and Sons, 1986. ISBN: 9780471812418. [This is a classic text with a great amount of data, focussing on calculations performed with Gaussian.]

Parr, Robert G., and Weitao Yang. Density-Functional Theory of Atoms and Molecules. New York: Oxford University Press, 1989. ISBN: 9780195042795. [Classic book on density functional theory.]

Levine, Ira N. Quantum Chemistry. 5th ed. Upper Saddle River, NJ: Prentice Hall, 1999. ISBN: 9780136855125. [Introductory book on quantum mechanics with several good chapters on electronic structure calculations.]

Martin, Richard M. Electronic Structure: Basic Theory and Practical Methods. Cambridge, UK: Cambridge University Press, 2004. ISBN: 9780521782852. [Good recent book on electronic structure calculations from the physics standpoint, with a focus on density functional theory.]

Cohen-Tannoudji, Claude, Bernard Diu, and Franck Laloë. Quantum Mechanics. New York: John Wiley and Sons, 1977. ISBN: 9780471164326. [One of the many books on quantum mechanics.]

Hill, Terrell L. An Introduction to Statistical Thermodynamics. Reading, MA: Addison-Wesley Publishing Company, 1962. ASIN: B000NSP1SA. [Has basic statistical mechanical formulas used in Gaussian. A Dover edition is also available.]

McQuarrie, Donald A. Statistical Mechanics. New York: Harper Collins Publishers, Inc., 1976. ISBN: 9780060443665. [A more elaborate presentation than Hill’s book.]

Ashcroft, Neil W., and N. David Mermin. Solid-State Physics. Fort Worth: Harcourt Brace College Publishers, 1987. ISBN: 9780030493461. [A classic text.]